3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

C13H11F3N4O4 — CID 137499781

IUPAC3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2cnccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H10N4O2.C2HF3O2/c16-11(17)2-6-15-5-1-9(7-14-15)10-8-12-3-4-13-10;3-2(4,5)1(6)7/h1,3-5,7-8H,2,6H2;(H,6,7)
InChIKeyBZZWXMCPDYEASM-UHFFFAOYSA-N
MW344.25 g/mol
LogP-0.40
Rot. Bonds4

About 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (PubChem CID 137499781) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
PubChem CID137499781
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2cnccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H10N4O2.C2HF3O2/c16-11(17)2-6-15-5-1-9(7-14-15)10-8-12-3-4-13-10;3-2(4,5)1(6)7/h1,3-5,7-8H,2,6H2;(H,6,7)
InChIKeyBZZWXMCPDYEASM-UHFFFAOYSA-N
XLogP-0.40
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (CID 137499781) is 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is O=C(O)CC[n+]1ccc(-c2cnccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is BZZWXMCPDYEASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2.C2HF3O2/c16-11(17)2-6-15-5-1-9(7-14-15)10-8-12-3-4-13-10;3-2(4,5)1(6)7/h1,3-5,7-8H,2,6H2;(H,6,7).
What are the key properties of 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 344.25 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 137499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).